PubChemLite - Chembl4875503 (C23H25Cl2N7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)NC2=CC=C(C=C2)N3CCOCC3)NCCNC(=O)C4=C(N=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H25Cl2N7O2S/c1-35-23-30-19(26-8-9-27-22(33)17-6-7-18(24)29-21(17)25)14-20(31-23)28-15-2-4-16(5-3-15)32-10-12-34-13-11-32/h2-7,14H,8-13H2,1H3,(H,27,33)(H2,26,28,30,31)

InChIKey

ZZZRIDKDAHPVMZ-UHFFFAOYSA-N

Compound name

2,6-dichloro-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.12404	218.6
[M+Na]+	556.10598	223.6
[M-H]-	532.10948	224.9
[M+NH4]+	551.15058	218.0
[M+K]+	572.07992	216.0
[M+H-H2O]+	516.11402	206.2
[M+HCOO]-	578.11496	220.3
[M+CH3COO]-	592.13061	223.1
[M+Na-2H]-	554.09143	219.5
[M]+	533.11621	221.0
[M]-	533.11731	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.12404

218.6

[M+Na]+

556.10598

223.6

[M-H]-

532.10948

224.9

[M+NH4]+

551.15058

218.0

[M+K]+

572.07992

216.0

[M+H-H2O]+

516.11402

206.2

[M+HCOO]-

578.11496

220.3

[M+CH3COO]-

592.13061

223.1

[M+Na-2H]-

554.09143

219.5

[M]+

533.11621

221.0

[M]-

533.11731

221.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl4875503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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